logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01144885

MMsINC code: MMs00671088

Type: Neutral
Formula: C22H17N3O3
SMILES:   O(C(=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H17N3O3/c1-14(26)28-18-12-8-16(9-13-18)22(27)23-17-10-6-15(7-11-17)21-24-19-4-2-3-5-20(19)25-21/h2-13H,1H3,(H,23,27)(H,24,25)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=100.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -6.81375  SlogP: 4.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750022  Sterimol/B1: 2.45592  Sterimol/B2: 3.45722  Sterimol/B3: 3.92685
  Sterimol/B4: 4.19756  Sterimol/L: 23.0983 
 
 Surface and Volume Properties
  Accessible surface: 651.503  Positive charged surface: 359.2  Negative charged surface: 292.303  Volume: 347.75
  Hydrophobic surface: 537.647  Hydrophilic surface: 113.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.